6-bromo-2-[3-(chloromethyl)phenyl]-4-methyl-1H-benzimidazole

C15H12BrClN2 — CID 113428428

IUPAC6-bromo-2-[3-(chloromethyl)phenyl]-4-methyl-1H-benzimidazole
SMILESCc1cc(Br)cc2[nH]c(-c3cccc(CCl)c3)nc12
InChIInChI=1S/C15H12BrClN2/c1-9-5-12(16)7-13-14(9)19-15(18-13)11-4-2-3-10(6-11)8-17/h2-7H,8H2,1H3,(H,18,19)
InChIKeyBWXHMCAPIBRXMS-UHFFFAOYSA-N
MW335.63 g/mol
LogP5.04
Rot. Bonds2

About 6-bromo-2-[3-(chloromethyl)phenyl]-4-methyl-1H-benzimidazole

6-bromo-2-[3-(chloromethyl)phenyl]-4-methyl-1H-benzimidazole (PubChem CID 113428428) has the molecular formula C15H12BrClN2 and a molecular weight of 335.63 g/mol. Its IUPAC name is 6-bromo-2-[3-(chloromethyl)phenyl]-4-methyl-1H-benzimidazole.

Molecular Properties

Compound Name6-bromo-2-[3-(chloromethyl)phenyl]-4-methyl-1H-benzimidazole
PubChem CID113428428
Molecular FormulaC15H12BrClN2
Molecular Weight335.63 g/mol
Exact Mass333.99
IUPAC Name6-bromo-2-[3-(chloromethyl)phenyl]-4-methyl-1H-benzimidazole
SMILESCc1cc(Br)cc2[nH]c(-c3cccc(CCl)c3)nc12
InChIInChI=1S/C15H12BrClN2/c1-9-5-12(16)7-13-14(9)19-15(18-13)11-4-2-3-10(6-11)8-17/h2-7H,8H2,1H3,(H,18,19)
InChIKeyBWXHMCAPIBRXMS-UHFFFAOYSA-N
XLogP5.04
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500335.63
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

6-bromo-4-methyl-2-naphthalen-2-yl-1H-benzimidazole
CID 104574503
4-(6-bromo-4-methyl-1H-benzimidazol-2-yl)-2-methylphenol
CID 136751466
6-bromo-2-(3-bromo-5-chlorophenyl)-4-methyl-1H-benzimidazole
CID 107939548
6-bromo-2-(4-bromo-3-fluorophenyl)-4-methyl-1H-benzimidazole
CID 104574555
2-bromo-5-(6-bromo-4-methyl-1H-benzimidazol-2-yl)aniline
CID 107812850
2-[4-(chloromethyl)phenyl]-4,6-dimethyl-1H-benzimidazole
CID 82946949
6-bromo-2-(3,4-dimethoxyphenyl)-4-methyl-1H-benzimidazole
CID 104574626
6-bromo-2-(5-bromo-3-pyridinyl)-4-methyl-1H-benzimidazole
CID 104574633
6-bromo-2-(2-chlorophenyl)-4-methyl-1H-benzimidazole
CID 104574445
2-[3-(methoxymethyl)phenyl]-4-methyl-1H-benzimidazole
CID 103597249
5-(6-bromo-4-methyl-1H-benzimidazol-2-yl)pyridin-2-amine
CID 104574243
6-bromo-4-methyl-2-(3-methyl-2-pyridinyl)-1H-benzimidazole
CID 113428441

Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-[3-(chloromethyl)phenyl]-4-methyl-1H-benzimidazole?
The IUPAC name of 6-bromo-2-[3-(chloromethyl)phenyl]-4-methyl-1H-benzimidazole (CID 113428428) is 6-bromo-2-[3-(chloromethyl)phenyl]-4-methyl-1H-benzimidazole.
What is the SMILES notation for 6-bromo-2-[3-(chloromethyl)phenyl]-4-methyl-1H-benzimidazole?
The canonical SMILES for 6-bromo-2-[3-(chloromethyl)phenyl]-4-methyl-1H-benzimidazole is Cc1cc(Br)cc2[nH]c(-c3cccc(CCl)c3)nc12.
What is the InChIKey of 6-bromo-2-[3-(chloromethyl)phenyl]-4-methyl-1H-benzimidazole?
The InChIKey is BWXHMCAPIBRXMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrClN2/c1-9-5-12(16)7-13-14(9)19-15(18-13)11-4-2-3-10(6-11)8-17/h2-7H,8H2,1H3,(H,18,19).
What are the key properties of 6-bromo-2-[3-(chloromethyl)phenyl]-4-methyl-1H-benzimidazole?
6-bromo-2-[3-(chloromethyl)phenyl]-4-methyl-1H-benzimidazole has a molecular weight of 335.63 g/mol, XLogP of 5.04, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-[3-(chloromethyl)phenyl]-4-methyl-1H-benzimidazole is sourced from PubChem (CID 113428428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).